(4S)-7-(3-fluorophenyl)-4-[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C26H27FN4O2 — CID 72697057

IUPAC(4S)-7-(3-fluorophenyl)-4-[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCN1CCN(C(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(F)c4)cn32)[C@@H](c2ccccc2)C1
InChIInChI=1S/C26H27FN4O2/c1-29-10-11-30(24(17-29)18-6-3-2-4-7-18)25(32)14-22-15-28-26(33)23-13-20(16-31(22)23)19-8-5-9-21(27)12-19/h2-9,12-13,16,22,24H,10-11,14-15,17H2,1H3,(H,28,33)/t22-,24+/m0/s1
InChIKeyMZBVCDVHYWIHEK-LADGPHEKSA-N
MW446.53 g/mol
LogP3.48
Rot. Bonds4

About (4S)-7-(3-fluorophenyl)-4-[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

(4S)-7-(3-fluorophenyl)-4-[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 72697057) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is (4S)-7-(3-fluorophenyl)-4-[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(4S)-7-(3-fluorophenyl)-4-[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID72697057
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name(4S)-7-(3-fluorophenyl)-4-[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCN1CCN(C(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(F)c4)cn32)[C@@H](c2ccccc2)C1
InChIInChI=1S/C26H27FN4O2/c1-29-10-11-30(24(17-29)18-6-3-2-4-7-18)25(32)14-22-15-28-26(33)23-13-20(16-31(22)23)19-8-5-9-21(27)12-19/h2-9,12-13,16,22,24H,10-11,14-15,17H2,1H3,(H,28,33)/t22-,24+/m0/s1
InChIKeyMZBVCDVHYWIHEK-LADGPHEKSA-N
XLogP3.48
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-7-(3-fluorophenyl)-4-[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-(3-fluorophenyl)-4-[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of (4S)-7-(3-fluorophenyl)-4-[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 72697057) is (4S)-7-(3-fluorophenyl)-4-[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for (4S)-7-(3-fluorophenyl)-4-[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for (4S)-7-(3-fluorophenyl)-4-[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is CN1CCN(C(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(F)c4)cn32)[C@@H](c2ccccc2)C1.
What is the InChIKey of (4S)-7-(3-fluorophenyl)-4-[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is MZBVCDVHYWIHEK-LADGPHEKSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-29-10-11-30(24(17-29)18-6-3-2-4-7-18)25(32)14-22-15-28-26(33)23-13-20(16-31(22)23)19-8-5-9-21(27)12-19/h2-9,12-13,16,22,24H,10-11,14-15,17H2,1H3,(H,28,33)/t22-,24+/m0/s1.
What are the key properties of (4S)-7-(3-fluorophenyl)-4-[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(4S)-7-(3-fluorophenyl)-4-[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 446.53 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-(3-fluorophenyl)-4-[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 72697057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).